5-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-3-oxopropyl)pyrrolidin-2-one

• ChemBase编号: 334267
• 分子式: C26H33FN4O3
• 平均质量: 468.5636232
• 单一同位素质量: 468.25366916
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c(ccc(c2)OC)F)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)N2CCN(CC2)Cc2ncccc2C)CCC(=O)N1)F
• InChI: InChI=1S/C26H33FN4O3/c1-19-4-3-11-28-23(19)18-30-12-14-31(15-13-30)25(33)8-10-26(9-7-24(32)29-26)17-20-16-21(34-2)5-6-22(20)27/h3-6,11,16H,7-10,12-15,17-18H2,1-2H3,(H,29,32)
• InChIKey: CAWPTBVNPDEFMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-3-oxopropyl)pyrrolidin-2-one
• IUPAC传统名: 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-3-oxopropyl)pyrrolidin-2-one
• 别名: 5-(2-fluoro-5-methoxybenzyl)-5-(3-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-3-oxopropyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.534132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4232973
• LogD (pH = 7.4): 1.9802221
• Log P: 1.9949718
• 摩尔折射率: 128.0443 cm^3
• 极化性: 49.403267 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.02
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7